N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide

C12H26BrNO2S — CID 103521804

IUPACN-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-5-11(6-8-13)10-14-17(15,16)9-7-12(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyIFKKIFHNSYOFAL-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.15
Rot. Bonds8

About N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide

N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103521804) has the molecular formula C12H26BrNO2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide
PubChem CID103521804
Molecular FormulaC12H26BrNO2S
Molecular Weight328.32 g/mol
Exact Mass327.09
IUPAC NameN-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCCC(CCBr)CNS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-5-11(6-8-13)10-14-17(15,16)9-7-12(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyIFKKIFHNSYOFAL-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058544
N-[2-(bromomethyl)-2-ethylbutyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 114164893
N-(3,3-dimethyl-2-propan-2-ylbutyl)propane-2-sulfonamide
CID 58124408
N-(3-bromopropyl)-3-methylbutane-1-sulfonamide
CID 63857861
N-(3-bromopropyl)-2,2-dimethylpropane-1-sulfonamide
CID 64478005
N-(4-bromobutan-2-yl)-3-methylbutane-1-sulfonamide
CID 83180557
3,3-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)butane-1-sulfonamide
CID 103521057
N-(2-bromoethyl)-3,3-dimethylbutane-1-sulfonamide
CID 103521323
N-(3-bromopropyl)-3,3-dimethylbutane-1-sulfonamide
CID 103521324
N-[(2-bromocyclopentyl)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521777
N-[3-(bromomethyl)pentan-3-yl]-3,3-dimethylbutane-1-sulfonamide
CID 103521781
N-(1-bromopropan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521783

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide (CID 103521804) is N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide is CCC(CCBr)CNS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is IFKKIFHNSYOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2S/c1-5-11(6-8-13)10-14-17(15,16)9-7-12(2,3)4/h11,14H,5-10H2,1-4H3.
What are the key properties of N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide?
N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 328.32 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103521804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).